中国物理B ›› 2026, Vol. 35 ›› Issue (2): 23103-023103.doi: 10.1088/1674-1056/ae311a

• • 上一篇    

High-Z benchmarking: Probing the sub-eV frontier and an extensive Li-like uranium atomic dataset

Shuang Li(李双)†, Yan Wang(王燕), Xue-Lian Chong(崇雪莲), Yan-Ran Luo(罗嫣然), and Fan Zhang(张凡)   

  1. School of Electrical and Optoelectronic Engineering, West Anhui University, Luan 237012, China
  • 收稿日期:2025-10-21 修回日期:2025-12-19 接受日期:2025-12-25 发布日期:2026-01-21
  • 通讯作者: Shuang Li E-mail:shuangli09@fudan.edu.cn
  • 基金资助:
    Project supported by the Research Foundation for Higher Level Talents of West Anhui University (Grant No. WGKQ2021005) and the Research Projects of West Anhui University (Grant No. WXZR202418). The author (S. L.) acknowledges the support from the Visiting Researcher Programs at Fudan University (C. Y. Chen’s research group) and the Institute of Applied Physics and Computational Mathematics (J. Yan’s research group). The author (S. L.) would also like to express his gratitude to Ai-JiaWang, Chen-Jie Xi, Xiang Gao, and Ying-Hong Shi for many valuable discussions during this research.

High-Z benchmarking: Probing the sub-eV frontier and an extensive Li-like uranium atomic dataset

Shuang Li(李双)†, Yan Wang(王燕), Xue-Lian Chong(崇雪莲), Yan-Ran Luo(罗嫣然), and Fan Zhang(张凡)   

  1. School of Electrical and Optoelectronic Engineering, West Anhui University, Luan 237012, China
  • Received:2025-10-21 Revised:2025-12-19 Accepted:2025-12-25 Published:2026-01-21
  • Contact: Shuang Li E-mail:shuangli09@fudan.edu.cn
  • Supported by:
    Project supported by the Research Foundation for Higher Level Talents of West Anhui University (Grant No. WGKQ2021005) and the Research Projects of West Anhui University (Grant No. WXZR202418). The author (S. L.) acknowledges the support from the Visiting Researcher Programs at Fudan University (C. Y. Chen’s research group) and the Institute of Applied Physics and Computational Mathematics (J. Yan’s research group). The author (S. L.) would also like to express his gratitude to Ai-JiaWang, Chen-Jie Xi, Xiang Gao, and Ying-Hong Shi for many valuable discussions during this research.

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摘要： Recent theoretical investigations into the excitation energies of the high-$Z$ lithium isoelectronic sequence (Li-like) ions have revealed significant discrepancies [Eur. Phys. J. Plus 137 1253 (2022)], with deviations between the methods employed reaching up to $\sim$ 40 eV for U$^{89+}$. In this work, we address this issue through a comprehensive study of Li-like uranium (U$^{89+}$), calculating the lowest 35 levels of the $\rm 1s^{2}$$nl$ ($n \leq 6$) configurations. We employ two independent relativistic methods: the multiconfiguration Dirac-Hartree-Fock (MCDHF) method implemented in the GRASP2K code, and the relativistic configuration interaction (RCI) method within the Flexible Atomic Code (FAC). Our calculations resolve the discrepancies, achieving excellent mutual agreement and reducing deviations from experimental benchmarks to within $\sim2$ eV. Furthermore, we identify the bottlenecks to achieving sub-eV accuracy for each method in the strong-field, high-$Z$ regime. To the best of our knowledge, this is the most extensive dataset for this ion to date, including excitation energies, lifetimes, and radiative properties for allowed (E1) and forbidden (M1, E2, M2) transitions. Estimated uncertainties for most strong allowed and forbidden transitions remain below 1 % and 2 %, respectively, rendering this dataset valuable for applications in plasma spectroscopy. The dataset that supported the findings of this study is available in Science Data Bank at https://doi.org/10.57760/sciencedb.32492.

关键词: multiconfiguration Dirac-Hartree-Fock, relativistic configuration interaction, quantum electrodynamics

Abstract: Recent theoretical investigations into the excitation energies of the high-$Z$ lithium isoelectronic sequence (Li-like) ions have revealed significant discrepancies [Eur. Phys. J. Plus 137 1253 (2022)], with deviations between the methods employed reaching up to $\sim$ 40 eV for U$^{89+}$. In this work, we address this issue through a comprehensive study of Li-like uranium (U$^{89+}$), calculating the lowest 35 levels of the $\rm 1s^{2}$$nl$ ($n \leq 6$) configurations. We employ two independent relativistic methods: the multiconfiguration Dirac-Hartree-Fock (MCDHF) method implemented in the GRASP2K code, and the relativistic configuration interaction (RCI) method within the Flexible Atomic Code (FAC). Our calculations resolve the discrepancies, achieving excellent mutual agreement and reducing deviations from experimental benchmarks to within $\sim2$ eV. Furthermore, we identify the bottlenecks to achieving sub-eV accuracy for each method in the strong-field, high-$Z$ regime. To the best of our knowledge, this is the most extensive dataset for this ion to date, including excitation energies, lifetimes, and radiative properties for allowed (E1) and forbidden (M1, E2, M2) transitions. Estimated uncertainties for most strong allowed and forbidden transitions remain below 1 % and 2 %, respectively, rendering this dataset valuable for applications in plasma spectroscopy. The dataset that supported the findings of this study is available in Science Data Bank at https://doi.org/10.57760/sciencedb.32492.

Key words: multiconfiguration Dirac-Hartree-Fock, relativistic configuration interaction, quantum electrodynamics

中图分类号:  (Excitation energies and lifetimes; oscillator strengths)

  • 31.15.ag
31.15.am (Relativistic configuration interaction (CI) and many-body perturbation calculations) 31.15.xr (Self-consistent-field methods) 32.70.Cs (Oscillator strengths, lifetimes, transition moments)